2-cyano-5-methylsulfanyl-3-(2-methylsulfanylethyl)pent-2-enoic acid

C10H15NO2S2 — CID 174464302

IUPAC2-cyano-5-methylsulfanyl-3-(2-methylsulfanylethyl)pent-2-enoic acid
SMILESCSCCC(CCSC)=C(C#N)C(=O)O
InChIInChI=1S/C10H15NO2S2/c1-14-5-3-8(4-6-15-2)9(7-11)10(12)13/h3-6H2,1-2H3,(H,12,13)
InChIKeyRBEJWNPTABJZPV-UHFFFAOYSA-N
MW245.37 g/mol
LogP2.40
Rot. Bonds7

About 2-cyano-5-methylsulfanyl-3-(2-methylsulfanylethyl)pent-2-enoic acid

2-cyano-5-methylsulfanyl-3-(2-methylsulfanylethyl)pent-2-enoic acid (PubChem CID 174464302) has the molecular formula C10H15NO2S2 and a molecular weight of 245.37 g/mol. Its IUPAC name is 2-cyano-5-methylsulfanyl-3-(2-methylsulfanylethyl)pent-2-enoic acid.

Molecular Properties

Compound Name2-cyano-5-methylsulfanyl-3-(2-methylsulfanylethyl)pent-2-enoic acid
PubChem CID174464302
Molecular FormulaC10H15NO2S2
Molecular Weight245.37 g/mol
Exact Mass245.05
IUPAC Name2-cyano-5-methylsulfanyl-3-(2-methylsulfanylethyl)pent-2-enoic acid
SMILESCSCCC(CCSC)=C(C#N)C(=O)O
InChIInChI=1S/C10H15NO2S2/c1-14-5-3-8(4-6-15-2)9(7-11)10(12)13/h3-6H2,1-2H3,(H,12,13)
InChIKeyRBEJWNPTABJZPV-UHFFFAOYSA-N
XLogP2.40
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-5-methylsulfanyl-3-(2-methylsulfanylethyl)pent-2-enoic acid?
The IUPAC name of 2-cyano-5-methylsulfanyl-3-(2-methylsulfanylethyl)pent-2-enoic acid (CID 174464302) is 2-cyano-5-methylsulfanyl-3-(2-methylsulfanylethyl)pent-2-enoic acid.
What is the SMILES notation for 2-cyano-5-methylsulfanyl-3-(2-methylsulfanylethyl)pent-2-enoic acid?
The canonical SMILES for 2-cyano-5-methylsulfanyl-3-(2-methylsulfanylethyl)pent-2-enoic acid is CSCCC(CCSC)=C(C#N)C(=O)O.
What is the InChIKey of 2-cyano-5-methylsulfanyl-3-(2-methylsulfanylethyl)pent-2-enoic acid?
The InChIKey is RBEJWNPTABJZPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO2S2/c1-14-5-3-8(4-6-15-2)9(7-11)10(12)13/h3-6H2,1-2H3,(H,12,13).
What are the key properties of 2-cyano-5-methylsulfanyl-3-(2-methylsulfanylethyl)pent-2-enoic acid?
2-cyano-5-methylsulfanyl-3-(2-methylsulfanylethyl)pent-2-enoic acid has a molecular weight of 245.37 g/mol, XLogP of 2.40, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-5-methylsulfanyl-3-(2-methylsulfanylethyl)pent-2-enoic acid is sourced from PubChem (CID 174464302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).